1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C27H29F3N8O2 — CID 129245246

About 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245246) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245246
• Molecular Formula: C27H29F3N8O2
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nnc(CC6CCC6)o5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C27H29F3N8O2/c28-27(29,30)15-24(39)38-10-8-37(9-11-38)16-18-6-7-31-22(12-18)34-26-32-20-5-4-19(14-21(20)33-26)25-36-35-23(40-25)13-17-2-1-3-17/h4-7,12,14,17H,1-3,8-11,13,15-16H2,(H2,31,32,33,34)
• InChIKey: KDHMIJPZSSQUPP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245246) is 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nnc(CC6CCC6)o5)cc4[nH]3)c2)CC1.

What is the InChIKey of 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is KDHMIJPZSSQUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c28-27(29,30)15-24(39)38-10-8-37(9-11-38)16-18-6-7-31-22(12-18)34-26-32-20-5-4-19(14-21(20)33-26)25-36-35-23(40-25)13-17-2-1-3-17/h4-7,12,14,17H,1-3,8-11,13,15-16H2,(H2,31,32,33,34).

What are the key properties of 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 554.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).